Polymer, Vol.35, No.12, 2596-2599, 1994
Molecular Mechanics and Molecular-Dynamics Simulations of the Hexagonal Crystalline Form of the Helical Polyamide Poly(Alpha-Isobutyl-Aspartate)
The program AMBER 3.0 Rev.A has been used in a molecular mechanical study of two conformational models for the title compound on a simplified solid-state model with hexagonal coordination. Results show that the right-handed model is the minimum energy structure with a relative stability of 20 kcal mol-1 residue. Molecular dynamics trajectories show less torsion angle variability in the backbone than in the side chain, according to the packing environment of each residue.